2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline

C13H20ClNO — CID 103037176

IUPAC2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline
SMILESCOC(C)(C)CCNc1ccccc1CCl
InChIInChI=1S/C13H20ClNO/c1-13(2,16-3)8-9-15-12-7-5-4-6-11(12)10-14/h4-7,15H,8-10H2,1-3H3
InChIKeyUPWVNCZHFZECOG-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.65
Rot. Bonds6

About 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline

2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline (PubChem CID 103037176) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline
PubChem CID103037176
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline
SMILESCOC(C)(C)CCNc1ccccc1CCl
InChIInChI=1S/C13H20ClNO/c1-13(2,16-3)8-9-15-12-7-5-4-6-11(12)10-14/h4-7,15H,8-10H2,1-3H3
InChIKeyUPWVNCZHFZECOG-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline
CID 102975712
2-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975543
N-[2-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide
CID 106675317
2-ethylsulfonyl-N-(3-methoxy-3-methylbutyl)aniline
CID 106675293
N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
CID 106730990
N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102975645
2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline
CID 106730989
N-(3-methoxy-3-methylbutyl)quinolin-8-amine
CID 106675039
2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline
CID 65023518
N-benzyl-2-(chloromethyl)aniline
CID 15078992
2-(2-methoxyethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 102847349
2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106730988

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline?
The IUPAC name of 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline (CID 103037176) is 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline?
The canonical SMILES for 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline is COC(C)(C)CCNc1ccccc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline?
The InChIKey is UPWVNCZHFZECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-13(2,16-3)8-9-15-12-7-5-4-6-11(12)10-14/h4-7,15H,8-10H2,1-3H3.
What are the key properties of 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline?
2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline has a molecular weight of 241.76 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline is sourced from PubChem (CID 103037176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).